GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ma2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303651 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.647105 |
| Si1 | O46 | 1.638780 |
| Si1 | O40 | 1.614305 |
| Si1 | O73 | 1.583341 |
| Si2 | O42 | 1.639947 |
| Si2 | O39 | 1.620349 |
| Si2 | O49 | 1.616397 |
| Si2 | O58 | 1.614917 |
| Si3 | O36 | 1.636233 |
| Si3 | O37 | 1.622597 |
| Si3 | O54 | 1.620636 |
| Si3 | O35 | 1.614212 |
| Si4 | O31 | 1.649730 |
| Si4 | O43 | 1.638137 |
| Si4 | O75 | 1.612847 |
| Si4 | O41 | 1.591324 |
| Si5 | O51 | 1.634995 |
| Si5 | O72 | 1.618862 |
| Si5 | O45 | 1.617607 |
| Si5 | O29 | 1.612573 |
| Si6 | O35 | 1.631224 |
| Si6 | O34 | 1.628524 |
| Si6 | O95 | 1.617830 |
| Si6 | O71 | 1.602944 |
| Si7 | O64 | 1.637308 |
| Si7 | O32 | 1.635492 |
| Si7 | O96 | 1.622901 |
| Si7 | O44 | 1.595267 |
| Si8 | O41 | 1.650754 |
| Si8 | O33 | 1.638802 |
| Si8 | O39 | 1.634128 |
| Si8 | O67 | 1.581119 |
| Si9 | O44 | 1.641390 |
| Si9 | O53 | 1.628939 |
| Si9 | O69 | 1.621699 |
| Si9 | O48 | 1.598594 |
| Si10 | O47 | 1.658034 |
| Si10 | O43 | 1.613893 |
| Si10 | O34 | 1.613792 |
| Si10 | O50 | 1.611582 |
| Si11 | O68 | 1.650124 |
| Si11 | O28 | 1.621984 |
| Si11 | O38 | 1.620880 |
| Si11 | O51 | 1.607121 |
| Si12 | O52 | 1.643639 |
| Si12 | O29 | 1.630577 |
| Si12 | O96 | 1.623431 |
| Si12 | O27 | 1.602001 |
| Si13 | O57 | 1.636529 |
| Si13 | O55 | 1.629258 |
| Si13 | O63 | 1.614496 |
| Si13 | O68 | 1.601031 |
| Si14 | O66 | 1.628338 |
| Si14 | O54 | 1.621704 |
| Si14 | O74 | 1.609329 |
| Si14 | O61 | 1.598469 |
| Si15 | O57 | 1.637246 |
| Si15 | O60 | 1.618757 |
| Si15 | O30 | 1.611323 |
| Si15 | O59 | 1.605246 |
| Si16 | O63 | 1.652110 |
| Si16 | O72 | 1.618642 |
| Si16 | O64 | 1.613644 |
| Si16 | O70 | 1.590925 |
| Si17 | O61 | 1.629205 |
| Si17 | O75 | 1.628963 |
| Si17 | O71 | 1.628415 |
| Si17 | O94 | 1.571257 |
| Si18 | O70 | 1.648100 |
| Si18 | O58 | 1.624498 |
| Si18 | O69 | 1.620937 |
| Si18 | O62 | 1.587917 |
| Si19 | O78 | 1.633023 |
| Si19 | O55 | 1.631611 |
| Si19 | O92 | 1.618741 |
| Si19 | O89 | 1.605015 |
| Si20 | O59 | 1.634093 |
| Si20 | O83 | 1.633262 |
| Si20 | O76 | 1.610381 |
| Si20 | O81 | 1.606817 |
| Si21 | O85 | 1.657099 |
| Si21 | O86 | 1.630668 |
| Si21 | O84 | 1.616193 |
| Si21 | O65 | 1.602212 |
| Si22 | O80 | 1.653523 |
| Si22 | O88 | 1.623982 |
| Si22 | O87 | 1.611658 |
| Si22 | O36 | 1.610180 |
| Si23 | O89 | 1.642444 |
| Si23 | O82 | 1.635034 |
| Si23 | O28 | 1.623219 |
| Si23 | O77 | 1.602008 |
| Si24 | O60 | 1.627659 |
| Si24 | O92 | 1.620456 |
| Si24 | O85 | 1.617498 |
| Si24 | O90 | 1.613166 |
| Si25 | O76 | 1.637393 |
| Si25 | O79 | 1.631296 |
| Si25 | O93 | 1.628413 |
| Si25 | O56 | 1.597087 |
| Si26 | O91 | 1.643848 |
| Si26 | O88 | 1.627425 |
| Si26 | O66 | 1.607326 |
| Si26 | O93 | 1.605221 |
| O27 | H107 | 0.985234 |
| O30 | Zr100 | 2.343377 |
| O30 | Al97 | 1.756127 |
| O31 | H108 | 0.966587 |
| O32 | H109 | 0.971031 |
| O33 | H110 | 0.974588 |
| O37 | H111 | 0.985714 |
| O38 | H112 | 0.988390 |
| O40 | H113 | 0.964568 |
| O42 | H114 | 0.963913 |
| O45 | H115 | 0.981489 |
| O46 | H116 | 0.958912 |
| O47 | H117 | 0.955762 |
| O49 | H118 | 0.970837 |
| O50 | H119 | 0.976490 |
| O52 | H120 | 0.959885 |
| O53 | H121 | 0.977898 |
| O56 | Al97 | 1.707844 |
| O62 | Al98 | 1.747852 |
| O65 | Al97 | 1.724413 |
| O67 | Al98 | 1.735237 |
| O73 | Al98 | 1.701672 |
| O74 | Al97 | 1.705833 |
| O77 | H122 | 0.988313 |
| O78 | H123 | 0.972439 |
| O79 | H124 | 0.969367 |
| O80 | H125 | 0.959937 |
| O81 | H126 | 0.968242 |
| O82 | H127 | 0.962459 |
| O83 | H128 | 0.960548 |
| O84 | H129 | 0.973165 |
| O86 | H130 | 0.975574 |
| O87 | H131 | 0.976644 |
| O90 | H132 | 0.973506 |
| O91 | H133 | 0.969886 |
| O94 | Al98 | 1.724510 |
| O95 | H134 | 0.980768 |
| Co99 | Zr100 | 2.382348 |
| O101 | C102 | 1.444099 |
| O101 | H104 | 0.977993 |
| C102 | H106 | 1.103494 |
| C102 | H103 | 1.094201 |
| C102 | H105 | 1.093519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14828.40393854 | Eh |
| Nuclear Repulsion | 43175.39670072 | Eh |
| Electronic Energy | -58003.80063926 | Eh |
| One Electron Energy | -106500.39233804 | Eh |
| Two Electron Energy | 48496.59169878 | Eh |
| Potential Energy | -29559.23066210 | Eh |
| Kinetic Energy | 14730.82672356 | Eh |
| Virial Ratio | 2.00662401 | |
| Dispersion correction | -0.272031515 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.30256 | -14.54901 | -3.24646 |
| y | 81.96817 | -87.55138 | -5.58321 |
| z | 8.69213 | -4.71782 | 3.97431 |
| μ [Debye] | 19.27528 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14828.40393854 | Eh |
| Nuclear Repulsion | 43175.39670072 | Eh |
| <S^2> | 3.788 | (expected value: 3.75) |
| Dispersion correction | -0.272031515 | Eh |
Report data
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